4-hydroxy-2-(3-methyl-2-oxobutyl)benzoic acid

C12H14O4 — CID 148723621

IUPAC4-hydroxy-2-(3-methyl-2-oxobutyl)benzoic acid
SMILESCC(C)C(=O)Cc1cc(O)ccc1C(=O)O
InChIInChI=1S/C12H14O4/c1-7(2)11(14)6-8-5-9(13)3-4-10(8)12(15)16/h3-5,7,13H,6H2,1-2H3,(H,15,16)
InChIKeyNZORMCJPZMFPCW-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.86
Rot. Bonds4

About 4-hydroxy-2-(3-methyl-2-oxobutyl)benzoic acid

4-hydroxy-2-(3-methyl-2-oxobutyl)benzoic acid (PubChem CID 148723621) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-hydroxy-2-(3-methyl-2-oxobutyl)benzoic acid.

Molecular Properties

Compound Name4-hydroxy-2-(3-methyl-2-oxobutyl)benzoic acid
PubChem CID148723621
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name4-hydroxy-2-(3-methyl-2-oxobutyl)benzoic acid
SMILESCC(C)C(=O)Cc1cc(O)ccc1C(=O)O
InChIInChI=1S/C12H14O4/c1-7(2)11(14)6-8-5-9(13)3-4-10(8)12(15)16/h3-5,7,13H,6H2,1-2H3,(H,15,16)
InChIKeyNZORMCJPZMFPCW-UHFFFAOYSA-N
XLogP1.86
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-4-hydroxybenzoic acid;4-hydroxy-2-methylbenzoic acid
CID 70039080
2-[10-(2-carboxy-5-hydroxyphenyl)decyl]-4-hydroxybenzoic acid
CID 70479873
4-hydroxy-2-methylbenzoic acid;4-hydroxy-2-propylbenzoic acid
CID 70586681
4-hydroxy-2-pentylbenzoic acid
CID 23618603
sodium;2-ethyl-4-hydroxybenzoic acid;hydride;nitrous acid
CID 173200114
4-hydroxy-2-(2-methylpropyl)benzoic acid;2-methylpropyl 4-hydroxybenzoate
CID 159650836
4-hydroxy-2-octadecylbenzoic acid
CID 23112599
4-hydroxy-2-pentadecylbenzoic acid
CID 69021357
benzene-1,4-diol;4-hydroxy-2-methylbenzoic acid
CID 67940861
4-hydroxy-2-methyl-N-(3-methyl-2-oxobutyl)benzamide
CID 104860755
2-(3-methyl-2-oxobutyl)-5-(4-methylphenyl)benzoic acid
CID 159437624
2,4-dihydroxybenzoic acid
CID 1491

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(3-methyl-2-oxobutyl)benzoic acid?
The IUPAC name of 4-hydroxy-2-(3-methyl-2-oxobutyl)benzoic acid (CID 148723621) is 4-hydroxy-2-(3-methyl-2-oxobutyl)benzoic acid.
What is the SMILES notation for 4-hydroxy-2-(3-methyl-2-oxobutyl)benzoic acid?
The canonical SMILES for 4-hydroxy-2-(3-methyl-2-oxobutyl)benzoic acid is CC(C)C(=O)Cc1cc(O)ccc1C(=O)O.
What is the InChIKey of 4-hydroxy-2-(3-methyl-2-oxobutyl)benzoic acid?
The InChIKey is NZORMCJPZMFPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-7(2)11(14)6-8-5-9(13)3-4-10(8)12(15)16/h3-5,7,13H,6H2,1-2H3,(H,15,16).
What are the key properties of 4-hydroxy-2-(3-methyl-2-oxobutyl)benzoic acid?
4-hydroxy-2-(3-methyl-2-oxobutyl)benzoic acid has a molecular weight of 222.24 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(3-methyl-2-oxobutyl)benzoic acid is sourced from PubChem (CID 148723621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).